(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BB7
File name: alatis_output_compound.sdf
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Formula: C5H9N1O3S1 Compound mass: 163.19450000000003 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.93
- Compound probability: 0.90
List of identified carbohydrate fragments:
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C4H3N1O3
Fragment probability: 0.50
Fragment mass: 115.0872
Fragment main chain atoms: [2, 3, 4, 5]
Fragment all atoms: [2, 14, 15, 9, 3, 4, 6, 5, 7, 8, 18]
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C4H5O1
Fragment probability: 0.44
Fragment mass: 57.071
Fragment main chain atoms: [2, 9, 1]
Fragment all atoms: [2, 14, 15, 3, 4, 9, 1, 11, 12, 13]
-
C2H2O1
Fragment probability: 0.50
Fragment mass: 70.0698
Fragment main chain atoms: [2, 3]
Fragment all atoms: [2, 14, 15, 9, 3]
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C3H2O1
Fragment probability: 0.33
Fragment mass: 99.06469999999999
Fragment main chain atoms: [2, 3, 4]
Fragment all atoms: [2, 14, 15, 9, 3, 4]
-
C5H6N1O3
Fragment probability: 0.55
Fragment mass: 130.1216
Fragment main chain atoms: [5, 4, 3, 2, 9, 1]
Fragment all atoms: [5, 7, 8, 18, 4, 6, 3, 2, 14, 15, 9, 1, 11, 12, 13]
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C2H1O2
Fragment probability: 0.93
Fragment mass: 69.03880000000001
Fragment main chain atoms: [5, 4]
Fragment all atoms: [5, 7, 8, 18, 4]
-
C3H5O1
Fragment probability: 0.58
Fragment mass: 85.10419999999999
Fragment main chain atoms: [1, 9, 2, 3]
Fragment all atoms: [1, 11, 12, 13, 9, 2, 14, 15, 3]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BB7 | 1D8T 3U6B 2C77 3U2Q 3U6K |
| BB6 | 3U6B 1D8T 3U6K 2C77 4G5G 3U2Q 5JBQ |
| BB9 | 2JQ7 1OLN 2L2Z 2L2X 2MC0 2L2W 2MBZ 5D8H 6U48 2C77 2L2Y 2XJI 1E9W 4HP2 5JBQ 3U6K 1D8T 3CF5 2XJH 3U2Q 4G5G 5W4K 3RQD 3U6B 2ZJP 6MXF 4FN5 |
| DYA | 5A8R 5G0R 6NSU 5A0Y |
| 2KZ | 4PB4 |
Citation:
- Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y
Disclaimer:
- The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.